Lergotrile

Base Information

• Chemical Name: Lergotrile
• CAS No.: 36945-03-6
• Molecular Formula: C17H18 Cl N3
• Molecular Weight: 299.8
• UNII: O68JXU1W09
• DSSTox Substance ID: DTXSID701043282
• Nikkaji Number: J17.683D
• Wikipedia: Lergotrile
• Wikidata: Q27079974
• NCI Thesaurus Code: C81079
• Pharos Ligand ID: 1KH9B2WTWH1F
• ChEMBL ID: CHEMBL80937
• Mol file: 36945-03-6.mol

Synonyms:lergotrile;lergotrile, (8alpha)-isomer

Chemical Property of Lergotrile

Chemical Property:

• Vapor Pressure: 3.1E-11mmHg at 25°C
• Boiling Point: 528°Cat760mmHg
• Flash Point: 273.1°C
• PSA: 42.82000
• Density: 1.265g/cm³
• LogP: 3.63288
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 299.1189253
• Heavy Atom Count: 21
• Complexity: 458

Purity/Quality:

LERGOTRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)Cl)CC#N
• Isomeric SMILES: CN1C[C@@H](C[C@H]2[C@H]1CC3=C(NC4=CC=CC2=C34)Cl)CC#N